4-(4-methoxyphenyl)-N-(6-methoxypyridin-3-yl)oxane-4-carboxamide

• ChemBase编号: 225155
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCOCC1)Nc1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1ccc(nc1)OC
• InChI: InChI=1S/C19H22N2O4/c1-23-16-6-3-14(4-7-16)19(9-11-25-12-10-19)18(22)21-15-5-8-17(24-2)20-13-15/h3-8,13H,9-12H2,1-2H3,(H,21,22)
• InChIKey: TVXRZRFTEBNIID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenyl)-N-(6-methoxypyridin-3-yl)oxane-4-carboxamide
• IUPAC传统名: 4-(4-methoxyphenyl)-N-(6-methoxypyridin-3-yl)oxane-4-carboxamide

登记号

• PubChem SID: 164281065
• PubChem CID: 47717925

理论计算性质

• Acid pKa: 12.688512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.383072
• LogD (pH = 7.4): 2.3832188
• Log P: 2.3832228
• 摩尔折射率: 95.3507 cm^3
• 极化性: 36.280525 Å^3
• 极化表面积: 69.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds